WEST Data Collections / GW-SOC81 / Bromine dimer (Br2)


System details
Compound Bromine dimer
Formula Br2
CAS Number 7726-95-6



Ground state input
Cubic cell size 30 a.u.
PW cutoff (WFS) 40 Ry
Pseudopotential(s) SG15[01-03] ()

Dielectric Screening
Spectral Function
Vertical Ionization Potential



Dielectric Screening

The dielectric matrix of Bromine dimer (Br2) is computed in WEST by iterative diagonalization, see Fig. 2 of Ref. [04]. The eigenvalues of the symmetrized irreducible polarizability for Bromine dimer (Br2) are reported in Fig. 1. Results were obtained using the program wstat.x of the WEST package.

Fig. 1 - Eigenvalues of the symmetrized irreducible polarizability for Bromine dimer (Br2). The calculations were performed with two exchange-correlation functionals: PBE and PBE0; pseudopotentials: Scalar Relativistic (SR), Fully Relativistic (FR).




Spectral Function

The G0W0 spectral function of Bromine dimer (Br2) is computed in WEST with full frequency integration. Results were obtained using the program wfreq.x of the WEST package.

Fig. 2 - G0W0 spectral function of Bromine dimer (Br2). The calculation was performed with the PBE exchange-correlation functional, and with Fully Relativistic (FR) pseudopotentials.




Vertical Ionization Potential (VIP)


Legend
  • EXP: Experimental value
  • FF-CD: Full Frequency integration w/ Contour Deformation
  • Full: Full solution of the quasiparticle (QP) eq.
  • PSP-FR: Pseudopotentials w/ Fully Relativistic effects
  • PSP-SR: Pseudopotentials w/ Scalar Relativistic effects
  • PW: Plane Waves
  • XC: Exchange and Correlation



References and notes

  • [01] M. Schlipf, and F. Gygi, Optimization algorithm for the generation of ONCV pseudopotentials, Comput. Phys. Comm. 196, 36 (2015).
  • [02] P. Scherpelz, M. Govoni, I. Hamada, and G. Galli, Implementation and Validation of Fully-Relativistic GW Calculations: Spin-Orbit Coupling in Molecules, Nanocrystals and Solids, J. Chem. Theory Comput. 12, 3523 (2016).
  • [03] The Pseudopotentials are SG15-based, see Ref. [02] for more details.
  • [04] M. Govoni, and G. Galli, Large Scale GW calculations, J. Chem. Theory Comput. 11, 2680 (2015).
  • [05] P.J. Linstrom and W.G. Mallard, Eds., NIST Chemistry WebBook, NIST Standard Reference Database Number 69, National Institute of Standards and Technology, Gaithersburg MD, 20899, http://webbook.nist.gov.